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Title: Materials Data on UO2 by Materials Project

Abstract

UO2 is Fluorite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.36 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.

Publication Date:
Other Number(s):
mp-1597
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; UO2; O-U
OSTI Identifier:
1191479
DOI:
https://doi.org/10.17188/1191479

Citation Formats

The Materials Project. Materials Data on UO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191479.
The Materials Project. Materials Data on UO2 by Materials Project. United States. doi:https://doi.org/10.17188/1191479
The Materials Project. 2020. "Materials Data on UO2 by Materials Project". United States. doi:https://doi.org/10.17188/1191479. https://www.osti.gov/servlets/purl/1191479. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1191479,
title = {Materials Data on UO2 by Materials Project},
author = {The Materials Project},
abstractNote = {UO2 is Fluorite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.36 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.},
doi = {10.17188/1191479},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}